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	hartrees
Energy at 0K	-513.506577
Energy at 298.15K	-513.515277
HF Energy	-513.169495
Nuclear repulsion energy	166.857569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3031	16.56
2	A'	3156	3012	34.60
3	A'	3132	2989	5.44
4	A'	3078	2938	20.55
5	A'	2458	2346	29.68
6	A'	1603	1530	9.47
7	A'	1599	1526	11.02
8	A'	1504	1436	6.21
9	A'	1353	1291	14.49
10	A'	1248	1192	5.53
11	A'	1159	1107	23.71
12	A'	901	860	3.68
13	A'	865	825	11.76
14	A'	593	566	7.24
15	A'	415	396	0.76
16	A'	343	328	0.34
17	A'	280	267	0.17
18	A"	3172	3027	11.90
19	A"	3142	2999	0.01
20	A"	3075	2935	9.86
21	A"	1589	1517	4.18
22	A"	1586	1514	0.03
23	A"	1489	1421	9.13
24	A"	1403	1339	0.59
25	A"	1158	1105	2.93
26	A"	1009	963	1.63
27	A"	987	942	0.77
28	A"	326	311	3.17
29	A"	264	252	0.03
30	A"	237	226	25.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.609	0.000
S2	-0.992	-1.033	0.000
H3	-0.791	1.364	0.000
H4	0.115	-1.848	0.000
C5	0.848	0.732	1.279
C6	0.848	0.732	-1.279
H7	1.611	-0.056	1.302
H8	1.611	-0.056	-1.302
H9	1.355	1.704	1.296
H10	0.223	0.639	2.171
H11	0.223	0.639	-2.171
H12	1.355	1.704	-1.296

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.9177	1.0936	2.4596	1.5392	1.5392	2.1752	2.1752	2.1716	2.1824	2.1824	2.1716
S2	1.9177		2.4045	1.3751	2.8518	2.8518	3.0699	3.0699	3.8312	2.9967	2.9967	3.8312
H3	1.0936	2.4045		3.3372	2.1728	2.1728	3.0787	3.0787	2.5299	2.5031	2.5031	2.5299
H4	2.4596	1.3751	3.3372		2.9712	2.9712	2.6734	2.6734	3.9798	3.3028	3.3028	3.9798
C5	1.5392	2.8518	2.1728	2.9712		2.5573	1.0963	2.8040	1.0969	1.0935	3.5069	2.7988
C6	1.5392	2.8518	2.1728	2.9712	2.5573		2.8040	1.0963	2.7988	3.5069	1.0935	1.0969
H7	2.1752	3.0699	3.0787	2.6734	1.0963	2.8040		2.6046	1.7786	1.7785	3.8041	3.1490
H8	2.1752	3.0699	3.0787	2.6734	2.8040	1.0963	2.6046		3.1490	3.8041	1.7785	1.7786
H9	2.1716	3.8312	2.5299	3.9798	1.0969	2.7988	1.7786	3.1490		1.7838	3.7998	2.5926
H10	2.1824	2.9967	2.5031	3.3028	1.0935	3.5069	1.7785	3.8041	1.7838		4.3416	3.7998
H11	2.1824	2.9967	2.5031	3.3028	3.5069	1.0935	3.8041	1.7785	3.7998	4.3416		1.7838
H12	2.1716	3.8312	2.5299	3.9798	2.7988	1.0969	3.1490	1.7786	2.5926	3.7998	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.235	C1	C5	H7	110.109
C1	C5	H9	109.794	C1	C5	H10	110.846
C1	C6	H8	110.109	C1	C6	H11	110.846
C1	C6	H12	109.794	S2	C1	H3	102.508
S2	C1	C5	110.694	S2	C1	C6	110.694
H3	C1	C5	110.084	H3	C1	C6	110.084
C5	C1	C6	112.347	H7	C5	H9	108.376
H7	C5	H10	108.615	H8	C6	H11	108.615
H8	C6	H12	108.376	H9	C5	H10	109.048
H11	C6	H12	109.048

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)

using model chemistry: MP2/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken	ESP
1	C	-0.463	0.128
2	S	0.030	-0.384
3	H	0.233	0.161
4	H	0.061	0.216
5	C	-0.508	-0.484
6	C	-0.508	-0.484
7	H	0.183	0.152
8	H	0.183	0.152
9	H	0.189	0.142
10	H	0.205	0.130
11	H	0.205	0.130
12	H	0.189	0.142

	x	y	z	Total
	1.841	1.032	0.000	2.111
CHELPG
AIM
ESP	1.869	1.056	0.000	2.146

	x	y	z
x	6.732	0.798	0.000
y	0.798	7.556	0.000
z	0.000	0.000	5.552

<r²>	129.680
(<r²>)^1/2	11.388

All results from a given calculation for CH3CHSHCH3 (2-Propanethiol)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)